REMARK Name = BDB007413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.042 0.015 0.839 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.834 0.583 -0.375 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.145 1.210 0.076 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -4.210 0.578 -0.573 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -5.526 0.944 -0.383 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -5.765 1.986 0.511 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -4.712 2.622 1.186 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -4.972 3.616 2.055 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -7.028 2.374 0.736 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -3.733 -0.428 -1.391 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.289 -1.033 -1.975 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.387 2.241 0.976 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -2.346 -0.516 -1.348 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.683 -1.329 -1.967 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.830 1.508 -1.135 0.00 0.00 +0.069 C ATOM 16 C LIG 1 0.373 1.581 -0.180 0.00 0.00 +0.150 C ATOM 17 N LIG 1 0.369 0.268 0.523 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.917 0.352 1.382 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -1.393 2.822 -1.664 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -2.244 2.790 -2.785 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -2.515 1.607 -3.359 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -2.817 3.953 -3.304 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 -3.879 3.878 -4.658 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 -2.541 5.184 -2.720 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -1.686 5.244 -1.619 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -1.117 4.075 -1.096 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 1.701 1.800 -0.931 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.702 0.930 -0.564 0.00 0.00 -0.313 N ATOM 29 H LIG 1 2.370 0.053 -0.166 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.857 2.708 -1.742 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.961 0.835 -1.279 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 C LIG 1 4.118 -0.562 -1.904 0.00 0.00 +0.103 C BRANCH 32 33 ATOM 33 N LIG 1 3.861 -1.648 -0.928 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 3.561 -2.916 -1.628 0.00 0.00 +0.112 C ATOM 35 C LIG 1 3.782 -4.132 -0.719 0.00 0.00 +0.175 C ATOM 36 O LIG 1 5.150 -4.275 -0.314 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 5.862 -3.035 -0.278 0.00 0.00 +0.175 C ATOM 38 C LIG 1 4.963 -1.830 0.039 0.00 0.00 +0.112 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 39 ATOM 39 C LIG 1 -1.326 -1.458 1.199 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -1.031 -1.158 3.726 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -0.713 -2.041 2.508 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -1.351 -3.430 2.737 0.00 0.00 +0.010 C ATOM 43 C LIG 1 0.809 -2.244 2.404 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 7